USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 301 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 GLN : amide:sc= -0.486 X(o=-0.49,f=0) USER MOD Single : A 9 THR OG1 : rot -14:sc= 0.541 USER MOD Single : A 11 LYS NZ :NH3+ -142:sc= -1.83! (180deg=-4.3!) USER MOD Single : A 12 GLN : amide:sc= -0.905 X(o=-0.91,f=-0.59) USER MOD Single : A 14 MET CE :methyl 175:sc= -5.47! (180deg=-5.63!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= -0.0689 (180deg=-0.327) USER MOD Single : A 29 GLN : amide:sc= -8.58! C(o=-8.6!,f=-3.5!) USER MOD Single : A 30 THR OG1 : rot -94:sc= -2.75! USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -8.25! C(o=-8.2!,f=-4.3!) USER MOD Single : A 39 SER OG : rot 81:sc= 0.815 USER MOD ----------------------------------------------------------------- ATOM 45 N PHE A 5 -7.057 0.458 -0.740 1.00 0.30 N ATOM 46 CA PHE A 5 -5.963 1.246 -1.291 1.00 0.28 C ATOM 47 C PHE A 5 -6.264 2.768 -1.271 1.00 0.40 C ATOM 48 O PHE A 5 -6.038 3.465 -2.256 1.00 0.56 O ATOM 49 CB PHE A 5 -5.937 0.862 -2.722 1.00 0.41 C ATOM 50 CG PHE A 5 -6.056 -0.592 -2.913 1.00 0.38 C ATOM 51 CD1 PHE A 5 -5.269 -1.385 -2.177 1.00 0.29 C ATOM 52 CD2 PHE A 5 -6.990 -1.173 -3.757 1.00 0.49 C ATOM 53 CE1 PHE A 5 -5.368 -2.690 -2.217 1.00 0.29 C ATOM 54 CE2 PHE A 5 -7.082 -2.553 -3.815 1.00 0.51 C ATOM 55 CZ PHE A 5 -6.248 -3.302 -3.008 1.00 0.41 C ATOM 0 HA PHE A 5 -5.049 1.068 -0.725 1.00 0.28 H new ATOM 0 HB2 PHE A 5 -6.752 1.363 -3.245 1.00 0.41 H new ATOM 0 HB3 PHE A 5 -5.008 1.210 -3.172 1.00 0.41 H new ATOM 0 HD1 PHE A 5 -4.530 -0.935 -1.531 1.00 0.29 H new ATOM 0 HD2 PHE A 5 -7.638 -0.556 -4.362 1.00 0.49 H new ATOM 0 HE1 PHE A 5 -4.719 -3.286 -1.592 1.00 0.29 H new ATOM 0 HE2 PHE A 5 -7.789 -3.033 -4.476 1.00 0.51 H new ATOM 0 HZ PHE A 5 -6.309 -4.380 -3.018 1.00 0.41 H new ATOM 65 N PRO A 6 -6.772 3.277 -0.160 1.00 0.47 N ATOM 66 CA PRO A 6 -7.160 4.669 0.016 1.00 0.61 C ATOM 67 C PRO A 6 -5.993 5.607 0.248 1.00 0.46 C ATOM 68 O PRO A 6 -4.898 5.177 0.593 1.00 0.48 O ATOM 69 CB PRO A 6 -8.041 4.610 1.242 1.00 0.79 C ATOM 70 CG PRO A 6 -7.520 3.500 2.000 1.00 0.74 C ATOM 71 CD PRO A 6 -7.105 2.498 0.981 1.00 0.64 C ATOM 0 HA PRO A 6 -7.640 5.067 -0.878 1.00 0.61 H new ATOM 0 HB2 PRO A 6 -7.993 5.538 1.811 1.00 0.79 H new ATOM 0 HB3 PRO A 6 -9.086 4.454 0.974 1.00 0.79 H new ATOM 0 HG2 PRO A 6 -6.676 3.806 2.619 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -8.276 3.091 2.671 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.253 1.910 1.324 1.00 0.64 H new ATOM 0 HD3 PRO A 6 -7.909 1.796 0.763 1.00 0.64 H new ATOM 79 N GLU A 7 -6.263 6.896 0.092 1.00 0.39 N ATOM 80 CA GLU A 7 -5.270 7.952 0.237 1.00 0.36 C ATOM 81 C GLU A 7 -4.484 7.810 1.538 1.00 0.32 C ATOM 82 O GLU A 7 -3.312 8.163 1.600 1.00 0.38 O ATOM 83 CB GLU A 7 -5.982 9.302 0.192 1.00 0.54 C ATOM 84 CG GLU A 7 -6.816 9.491 -1.064 1.00 0.88 C ATOM 85 CD GLU A 7 -7.820 10.616 -0.940 1.00 1.77 C ATOM 86 OE1 GLU A 7 -8.897 10.397 -0.356 1.00 2.46 O ATOM 87 OE2 GLU A 7 -7.524 11.733 -1.416 1.00 2.36 O ATOM 0 H GLU A 7 -7.193 7.243 -0.143 1.00 0.39 H new ATOM 0 HA GLU A 7 -4.554 7.877 -0.581 1.00 0.36 H new ATOM 0 HB2 GLU A 7 -6.626 9.397 1.067 1.00 0.54 H new ATOM 0 HB3 GLU A 7 -5.241 10.099 0.253 1.00 0.54 H new ATOM 0 HG2 GLU A 7 -6.154 9.692 -1.907 1.00 0.88 H new ATOM 0 HG3 GLU A 7 -7.343 8.563 -1.287 1.00 0.88 H new ATOM 94 N GLN A 8 -5.147 7.308 2.566 1.00 0.40 N ATOM 95 CA GLN A 8 -4.504 6.968 3.832 1.00 0.58 C ATOM 96 C GLN A 8 -3.238 6.161 3.619 1.00 0.56 C ATOM 97 O GLN A 8 -2.127 6.614 3.888 1.00 0.60 O ATOM 98 CB GLN A 8 -5.453 6.097 4.619 1.00 0.78 C ATOM 99 CG GLN A 8 -5.533 6.454 6.085 1.00 1.62 C ATOM 100 CD GLN A 8 -6.357 5.477 6.902 1.00 1.94 C ATOM 101 OE1 GLN A 8 -6.077 5.251 8.079 1.00 2.74 O ATOM 102 NE2 GLN A 8 -7.384 4.897 6.303 1.00 1.96 N ATOM 0 H GLN A 8 -6.150 7.123 2.550 1.00 0.40 H new ATOM 0 HA GLN A 8 -4.256 7.896 4.347 1.00 0.58 H new ATOM 0 HB2 GLN A 8 -6.448 6.172 4.181 1.00 0.78 H new ATOM 0 HB3 GLN A 8 -5.141 5.057 4.524 1.00 0.78 H new ATOM 0 HG2 GLN A 8 -4.524 6.498 6.496 1.00 1.62 H new ATOM 0 HG3 GLN A 8 -5.962 7.451 6.185 1.00 1.62 H new ATOM 0 HE21 GLN A 8 -7.589 5.106 5.326 1.00 1.96 H new ATOM 0 HE22 GLN A 8 -7.971 4.241 6.818 1.00 1.96 H new ATOM 111 N THR A 9 -3.439 4.968 3.100 1.00 0.57 N ATOM 112 CA THR A 9 -2.394 4.036 2.857 1.00 0.61 C ATOM 113 C THR A 9 -1.568 4.500 1.697 1.00 0.45 C ATOM 114 O THR A 9 -0.360 4.282 1.633 1.00 0.45 O ATOM 115 CB THR A 9 -2.975 2.647 2.592 1.00 0.77 C ATOM 116 OG1 THR A 9 -3.903 2.692 1.506 1.00 0.71 O ATOM 117 CG2 THR A 9 -3.679 2.109 3.825 1.00 0.91 C ATOM 0 H THR A 9 -4.362 4.625 2.834 1.00 0.57 H new ATOM 0 HA THR A 9 -1.755 3.971 3.738 1.00 0.61 H new ATOM 0 HB THR A 9 -2.147 1.985 2.337 1.00 0.77 H new ATOM 0 HG1 THR A 9 -4.132 3.624 1.310 1.00 0.71 H new ATOM 0 HG21 THR A 9 -4.084 1.120 3.610 1.00 0.91 H new ATOM 0 HG22 THR A 9 -2.968 2.040 4.649 1.00 0.91 H new ATOM 0 HG23 THR A 9 -4.491 2.781 4.102 1.00 0.91 H new ATOM 125 N ILE A 10 -2.256 5.165 0.800 1.00 0.35 N ATOM 126 CA ILE A 10 -1.652 5.716 -0.393 1.00 0.29 C ATOM 127 C ILE A 10 -0.503 6.587 0.021 1.00 0.19 C ATOM 128 O ILE A 10 0.642 6.326 -0.304 1.00 0.20 O ATOM 129 CB ILE A 10 -2.665 6.578 -1.194 1.00 0.37 C ATOM 130 CG1 ILE A 10 -3.581 5.712 -2.046 1.00 0.56 C ATOM 131 CG2 ILE A 10 -1.956 7.587 -2.068 1.00 0.57 C ATOM 132 CD1 ILE A 10 -2.846 4.930 -3.096 1.00 0.94 C ATOM 0 H ILE A 10 -3.258 5.341 0.876 1.00 0.35 H new ATOM 0 HA ILE A 10 -1.321 4.895 -1.029 1.00 0.29 H new ATOM 0 HB ILE A 10 -3.274 7.113 -0.465 1.00 0.37 H new ATOM 0 HG12 ILE A 10 -4.122 5.021 -1.400 1.00 0.56 H new ATOM 0 HG13 ILE A 10 -4.325 6.346 -2.528 1.00 0.56 H new ATOM 0 HG21 ILE A 10 -2.692 8.175 -2.616 1.00 0.57 H new ATOM 0 HG22 ILE A 10 -1.354 8.249 -1.445 1.00 0.57 H new ATOM 0 HG23 ILE A 10 -1.309 7.066 -2.774 1.00 0.57 H new ATOM 0 HD11 ILE A 10 -3.556 4.333 -3.669 1.00 0.94 H new ATOM 0 HD12 ILE A 10 -2.327 5.617 -3.764 1.00 0.94 H new ATOM 0 HD13 ILE A 10 -2.121 4.271 -2.618 1.00 0.94 H new ATOM 144 N LYS A 11 -0.813 7.562 0.818 1.00 0.24 N ATOM 145 CA LYS A 11 0.164 8.502 1.264 1.00 0.32 C ATOM 146 C LYS A 11 1.129 7.885 2.234 1.00 0.34 C ATOM 147 O LYS A 11 2.253 8.335 2.321 1.00 0.38 O ATOM 148 CB LYS A 11 -0.507 9.731 1.836 1.00 0.47 C ATOM 149 CG LYS A 11 -1.406 10.413 0.826 1.00 0.54 C ATOM 150 CD LYS A 11 -2.167 11.583 1.435 1.00 0.72 C ATOM 151 CE LYS A 11 -1.273 12.799 1.664 1.00 1.43 C ATOM 152 NZ LYS A 11 -0.272 12.592 2.749 1.00 2.14 N ATOM 0 H LYS A 11 -1.753 7.728 1.178 1.00 0.24 H new ATOM 0 HA LYS A 11 0.752 8.814 0.401 1.00 0.32 H new ATOM 0 HB2 LYS A 11 -1.094 9.449 2.710 1.00 0.47 H new ATOM 0 HB3 LYS A 11 0.254 10.434 2.176 1.00 0.47 H new ATOM 0 HG2 LYS A 11 -0.806 10.768 -0.012 1.00 0.54 H new ATOM 0 HG3 LYS A 11 -2.115 9.689 0.425 1.00 0.54 H new ATOM 0 HD2 LYS A 11 -2.991 11.859 0.777 1.00 0.72 H new ATOM 0 HD3 LYS A 11 -2.606 11.274 2.384 1.00 0.72 H new ATOM 0 HE2 LYS A 11 -0.751 13.039 0.737 1.00 1.43 H new ATOM 0 HE3 LYS A 11 -1.896 13.659 1.911 1.00 1.43 H new ATOM 0 HZ1 LYS A 11 -0.162 13.472 3.292 1.00 2.14 H new ATOM 0 HZ2 LYS A 11 -0.597 11.833 3.381 1.00 2.14 H new ATOM 0 HZ3 LYS A 11 0.643 12.327 2.331 1.00 2.14 H new ATOM 166 N GLN A 12 0.696 6.885 2.989 1.00 0.37 N ATOM 167 CA GLN A 12 1.558 6.248 3.920 1.00 0.44 C ATOM 168 C GLN A 12 2.659 5.463 3.202 1.00 0.35 C ATOM 169 O GLN A 12 3.808 5.403 3.646 1.00 0.37 O ATOM 170 CB GLN A 12 0.710 5.350 4.790 1.00 0.55 C ATOM 171 CG GLN A 12 0.105 6.052 5.994 1.00 0.70 C ATOM 172 CD GLN A 12 1.113 6.885 6.762 1.00 1.45 C ATOM 173 OE1 GLN A 12 1.786 6.395 7.669 1.00 1.98 O ATOM 174 NE2 GLN A 12 1.216 8.157 6.411 1.00 2.14 N ATOM 0 H GLN A 12 -0.253 6.511 2.960 1.00 0.37 H new ATOM 0 HA GLN A 12 2.064 6.990 4.538 1.00 0.44 H new ATOM 0 HB2 GLN A 12 -0.093 4.929 4.186 1.00 0.55 H new ATOM 0 HB3 GLN A 12 1.319 4.515 5.137 1.00 0.55 H new ATOM 0 HG2 GLN A 12 -0.711 6.694 5.661 1.00 0.70 H new ATOM 0 HG3 GLN A 12 -0.328 5.308 6.662 1.00 0.70 H new ATOM 0 HE21 GLN A 12 0.640 8.525 5.654 1.00 2.14 H new ATOM 0 HE22 GLN A 12 1.871 8.769 6.898 1.00 2.14 H new ATOM 183 N LEU A 13 2.327 4.908 2.055 1.00 0.30 N ATOM 184 CA LEU A 13 3.257 4.075 1.339 1.00 0.30 C ATOM 185 C LEU A 13 4.012 4.891 0.329 1.00 0.24 C ATOM 186 O LEU A 13 5.187 4.651 0.065 1.00 0.29 O ATOM 187 CB LEU A 13 2.535 2.938 0.680 1.00 0.39 C ATOM 188 CG LEU A 13 1.734 2.121 1.662 1.00 0.49 C ATOM 189 CD1 LEU A 13 1.184 0.877 1.007 1.00 0.60 C ATOM 190 CD2 LEU A 13 2.562 1.762 2.882 1.00 0.53 C ATOM 0 H LEU A 13 1.420 5.021 1.603 1.00 0.30 H new ATOM 0 HA LEU A 13 3.975 3.657 2.045 1.00 0.30 H new ATOM 0 HB2 LEU A 13 1.870 3.330 -0.090 1.00 0.39 H new ATOM 0 HB3 LEU A 13 3.258 2.294 0.179 1.00 0.39 H new ATOM 0 HG LEU A 13 0.894 2.732 1.993 1.00 0.49 H new ATOM 0 HD11 LEU A 13 0.610 0.305 1.736 1.00 0.60 H new ATOM 0 HD12 LEU A 13 0.537 1.159 0.177 1.00 0.60 H new ATOM 0 HD13 LEU A 13 2.007 0.268 0.635 1.00 0.60 H new ATOM 0 HD21 LEU A 13 1.957 1.173 3.572 1.00 0.53 H new ATOM 0 HD22 LEU A 13 3.431 1.181 2.574 1.00 0.53 H new ATOM 0 HD23 LEU A 13 2.893 2.674 3.378 1.00 0.53 H new ATOM 202 N MET A 14 3.325 5.855 -0.250 1.00 0.21 N ATOM 203 CA MET A 14 3.985 6.874 -1.006 1.00 0.28 C ATOM 204 C MET A 14 4.925 7.658 -0.110 1.00 0.26 C ATOM 205 O MET A 14 5.899 8.256 -0.562 1.00 0.34 O ATOM 206 CB MET A 14 2.942 7.776 -1.589 1.00 0.38 C ATOM 207 CG MET A 14 2.126 7.116 -2.661 1.00 0.47 C ATOM 208 SD MET A 14 2.750 5.517 -3.171 1.00 1.34 S ATOM 209 CE MET A 14 1.591 4.439 -2.365 1.00 1.48 C ATOM 0 H MET A 14 2.310 5.945 -0.205 1.00 0.21 H new ATOM 0 HA MET A 14 4.575 6.428 -1.806 1.00 0.28 H new ATOM 0 HB2 MET A 14 2.279 8.116 -0.794 1.00 0.38 H new ATOM 0 HB3 MET A 14 3.425 8.661 -2.002 1.00 0.38 H new ATOM 0 HG2 MET A 14 1.103 6.998 -2.304 1.00 0.47 H new ATOM 0 HG3 MET A 14 2.087 7.773 -3.530 1.00 0.47 H new ATOM 0 HE1 MET A 14 1.790 3.408 -2.657 1.00 1.48 H new ATOM 0 HE2 MET A 14 1.694 4.537 -1.284 1.00 1.48 H new ATOM 0 HE3 MET A 14 0.577 4.710 -2.659 1.00 1.48 H new ATOM 219 N ASP A 15 4.585 7.658 1.163 1.00 0.24 N ATOM 220 CA ASP A 15 5.441 8.195 2.216 1.00 0.32 C ATOM 221 C ASP A 15 6.769 7.453 2.260 1.00 0.28 C ATOM 222 O ASP A 15 7.813 8.076 2.446 1.00 0.34 O ATOM 223 CB ASP A 15 4.738 8.106 3.568 1.00 0.40 C ATOM 224 CG ASP A 15 5.581 8.595 4.725 1.00 0.57 C ATOM 225 OD1 ASP A 15 5.567 9.815 4.995 1.00 0.78 O ATOM 226 OD2 ASP A 15 6.242 7.764 5.383 1.00 0.68 O ATOM 0 H ASP A 15 3.700 7.283 1.505 1.00 0.24 H new ATOM 0 HA ASP A 15 5.641 9.243 1.994 1.00 0.32 H new ATOM 0 HB2 ASP A 15 3.818 8.689 3.528 1.00 0.40 H new ATOM 0 HB3 ASP A 15 4.451 7.070 3.751 1.00 0.40 H new ATOM 231 N LEU A 16 6.748 6.121 2.091 1.00 0.23 N ATOM 232 CA LEU A 16 7.955 5.387 1.894 1.00 0.25 C ATOM 233 C LEU A 16 8.707 5.870 0.659 1.00 0.21 C ATOM 234 O LEU A 16 9.936 5.835 0.602 1.00 0.27 O ATOM 235 CB LEU A 16 7.568 3.961 1.731 1.00 0.36 C ATOM 236 CG LEU A 16 7.328 3.211 3.000 1.00 0.46 C ATOM 237 CD1 LEU A 16 8.369 3.553 4.048 1.00 1.38 C ATOM 238 CD2 LEU A 16 5.936 3.447 3.501 1.00 1.24 C ATOM 0 H LEU A 16 5.899 5.555 2.091 1.00 0.23 H new ATOM 0 HA LEU A 16 8.622 5.526 2.745 1.00 0.25 H new ATOM 0 HB2 LEU A 16 6.663 3.915 1.126 1.00 0.36 H new ATOM 0 HB3 LEU A 16 8.352 3.452 1.171 1.00 0.36 H new ATOM 0 HG LEU A 16 7.426 2.146 2.788 1.00 0.46 H new ATOM 0 HD11 LEU A 16 8.166 2.991 4.959 1.00 1.38 H new ATOM 0 HD12 LEU A 16 9.360 3.294 3.675 1.00 1.38 H new ATOM 0 HD13 LEU A 16 8.330 4.621 4.264 1.00 1.38 H new ATOM 0 HD21 LEU A 16 5.783 2.891 4.426 1.00 1.24 H new ATOM 0 HD22 LEU A 16 5.792 4.511 3.689 1.00 1.24 H new ATOM 0 HD23 LEU A 16 5.218 3.111 2.753 1.00 1.24 H new ATOM 250 N GLY A 17 7.943 6.313 -0.330 1.00 0.20 N ATOM 251 CA GLY A 17 8.513 6.827 -1.558 1.00 0.22 C ATOM 252 C GLY A 17 8.127 5.989 -2.755 1.00 0.18 C ATOM 253 O GLY A 17 8.759 6.066 -3.810 1.00 0.32 O ATOM 0 H GLY A 17 6.923 6.325 -0.301 1.00 0.20 H new ATOM 0 HA2 GLY A 17 8.179 7.853 -1.711 1.00 0.22 H new ATOM 0 HA3 GLY A 17 9.599 6.855 -1.470 1.00 0.22 H new ATOM 257 N PHE A 18 7.087 5.180 -2.595 1.00 0.15 N ATOM 258 CA PHE A 18 6.682 4.244 -3.621 1.00 0.14 C ATOM 259 C PHE A 18 5.660 4.844 -4.562 1.00 0.17 C ATOM 260 O PHE A 18 5.247 5.989 -4.384 1.00 0.28 O ATOM 261 CB PHE A 18 6.140 3.032 -2.911 1.00 0.19 C ATOM 262 CG PHE A 18 7.210 2.385 -2.175 1.00 0.22 C ATOM 263 CD1 PHE A 18 8.464 2.184 -2.723 1.00 0.30 C ATOM 264 CD2 PHE A 18 6.971 2.031 -0.918 1.00 0.28 C ATOM 265 CE1 PHE A 18 9.449 1.611 -1.962 1.00 0.39 C ATOM 266 CE2 PHE A 18 7.915 1.484 -0.161 1.00 0.36 C ATOM 267 CZ PHE A 18 9.159 1.265 -0.663 1.00 0.41 C ATOM 0 H PHE A 18 6.508 5.158 -1.755 1.00 0.15 H new ATOM 0 HA PHE A 18 7.531 3.976 -4.249 1.00 0.14 H new ATOM 0 HB2 PHE A 18 5.340 3.323 -2.230 1.00 0.19 H new ATOM 0 HB3 PHE A 18 5.708 2.338 -3.632 1.00 0.19 H new ATOM 0 HD1 PHE A 18 8.665 2.476 -3.743 1.00 0.30 H new ATOM 0 HD2 PHE A 18 5.987 2.191 -0.502 1.00 0.28 H new ATOM 0 HE1 PHE A 18 10.432 1.435 -2.373 1.00 0.39 H new ATOM 0 HE2 PHE A 18 7.693 1.211 0.860 1.00 0.36 H new ATOM 0 HZ PHE A 18 9.921 0.819 -0.041 1.00 0.41 H new ATOM 277 N PRO A 19 5.298 4.111 -5.620 1.00 0.16 N ATOM 278 CA PRO A 19 4.190 4.467 -6.483 1.00 0.20 C ATOM 279 C PRO A 19 2.854 4.060 -5.896 1.00 0.19 C ATOM 280 O PRO A 19 2.767 3.227 -4.995 1.00 0.23 O ATOM 281 CB PRO A 19 4.465 3.647 -7.718 1.00 0.28 C ATOM 282 CG PRO A 19 4.986 2.405 -7.163 1.00 0.27 C ATOM 283 CD PRO A 19 5.932 2.858 -6.081 1.00 0.20 C ATOM 0 HA PRO A 19 4.124 5.542 -6.650 1.00 0.20 H new ATOM 0 HB2 PRO A 19 3.561 3.482 -8.305 1.00 0.28 H new ATOM 0 HB3 PRO A 19 5.187 4.132 -8.375 1.00 0.28 H new ATOM 0 HG2 PRO A 19 4.188 1.782 -6.760 1.00 0.27 H new ATOM 0 HG3 PRO A 19 5.500 1.814 -7.921 1.00 0.27 H new ATOM 0 HD2 PRO A 19 6.015 2.124 -5.279 1.00 0.20 H new ATOM 0 HD3 PRO A 19 6.938 3.027 -6.464 1.00 0.20 H new ATOM 291 N ARG A 20 1.830 4.615 -6.471 1.00 0.20 N ATOM 292 CA ARG A 20 0.455 4.350 -6.087 1.00 0.18 C ATOM 293 C ARG A 20 0.127 2.889 -6.303 1.00 0.16 C ATOM 294 O ARG A 20 -0.566 2.254 -5.508 1.00 0.15 O ATOM 295 CB ARG A 20 -0.441 5.216 -6.954 1.00 0.21 C ATOM 296 CG ARG A 20 -1.897 4.850 -6.898 1.00 0.25 C ATOM 297 CD ARG A 20 -2.716 5.809 -7.737 1.00 0.40 C ATOM 298 NE ARG A 20 -4.151 5.571 -7.636 1.00 0.63 N ATOM 299 CZ ARG A 20 -5.060 6.289 -8.291 1.00 1.08 C ATOM 300 NH1 ARG A 20 -4.677 7.265 -9.102 1.00 1.68 N ATOM 301 NH2 ARG A 20 -6.349 6.029 -8.142 1.00 1.25 N ATOM 0 H ARG A 20 1.917 5.281 -7.238 1.00 0.20 H new ATOM 0 HA ARG A 20 0.304 4.579 -5.032 1.00 0.18 H new ATOM 0 HB2 ARG A 20 -0.328 6.256 -6.648 1.00 0.21 H new ATOM 0 HB3 ARG A 20 -0.101 5.149 -7.988 1.00 0.21 H new ATOM 0 HG2 ARG A 20 -2.036 3.831 -7.259 1.00 0.25 H new ATOM 0 HG3 ARG A 20 -2.245 4.873 -5.865 1.00 0.25 H new ATOM 0 HD2 ARG A 20 -2.500 6.831 -7.426 1.00 0.40 H new ATOM 0 HD3 ARG A 20 -2.411 5.722 -8.780 1.00 0.40 H new ATOM 0 HE ARG A 20 -4.475 4.815 -7.032 1.00 0.63 H new ATOM 0 HH11 ARG A 20 -3.685 7.466 -9.225 1.00 1.68 H new ATOM 0 HH12 ARG A 20 -5.375 7.815 -9.604 1.00 1.68 H new ATOM 0 HH21 ARG A 20 -6.649 5.276 -7.523 1.00 1.25 H new ATOM 0 HH22 ARG A 20 -7.042 6.582 -8.646 1.00 1.25 H new ATOM 315 N ASP A 21 0.653 2.377 -7.392 1.00 0.19 N ATOM 316 CA ASP A 21 0.503 0.971 -7.748 1.00 0.21 C ATOM 317 C ASP A 21 1.088 0.071 -6.660 1.00 0.19 C ATOM 318 O ASP A 21 0.679 -1.079 -6.513 1.00 0.21 O ATOM 319 CB ASP A 21 1.186 0.680 -9.088 1.00 0.30 C ATOM 320 CG ASP A 21 0.558 1.435 -10.241 1.00 1.14 C ATOM 321 OD1 ASP A 21 -0.387 0.908 -10.863 1.00 1.22 O ATOM 322 OD2 ASP A 21 1.011 2.562 -10.538 1.00 2.00 O ATOM 0 H ASP A 21 1.199 2.919 -8.062 1.00 0.19 H new ATOM 0 HA ASP A 21 -0.562 0.759 -7.841 1.00 0.21 H new ATOM 0 HB2 ASP A 21 2.241 0.944 -9.018 1.00 0.30 H new ATOM 0 HB3 ASP A 21 1.138 -0.390 -9.291 1.00 0.30 H new ATOM 327 N ALA A 22 2.029 0.605 -5.884 1.00 0.19 N ATOM 328 CA ALA A 22 2.642 -0.152 -4.799 1.00 0.19 C ATOM 329 C ALA A 22 1.671 -0.314 -3.639 1.00 0.16 C ATOM 330 O ALA A 22 1.693 -1.338 -2.954 1.00 0.18 O ATOM 331 CB ALA A 22 3.929 0.504 -4.325 1.00 0.22 C ATOM 0 H ALA A 22 2.382 1.557 -5.987 1.00 0.19 H new ATOM 0 HA ALA A 22 2.890 -1.140 -5.186 1.00 0.19 H new ATOM 0 HB1 ALA A 22 4.361 -0.085 -3.516 1.00 0.22 H new ATOM 0 HB2 ALA A 22 4.636 0.557 -5.153 1.00 0.22 H new ATOM 0 HB3 ALA A 22 3.714 1.510 -3.966 1.00 0.22 H new ATOM 337 N VAL A 23 0.806 0.684 -3.421 1.00 0.14 N ATOM 338 CA VAL A 23 -0.234 0.551 -2.423 1.00 0.13 C ATOM 339 C VAL A 23 -1.123 -0.584 -2.853 1.00 0.12 C ATOM 340 O VAL A 23 -1.411 -1.496 -2.116 1.00 0.14 O ATOM 341 CB VAL A 23 -1.059 1.861 -2.255 1.00 0.15 C ATOM 342 CG1 VAL A 23 -2.405 1.773 -2.920 1.00 0.17 C ATOM 343 CG2 VAL A 23 -1.250 2.202 -0.806 1.00 0.14 C ATOM 0 H VAL A 23 0.813 1.574 -3.919 1.00 0.14 H new ATOM 0 HA VAL A 23 0.217 0.351 -1.451 1.00 0.13 H new ATOM 0 HB VAL A 23 -0.483 2.648 -2.741 1.00 0.15 H new ATOM 0 HG11 VAL A 23 -2.944 2.710 -2.776 1.00 0.17 H new ATOM 0 HG12 VAL A 23 -2.273 1.591 -3.986 1.00 0.17 H new ATOM 0 HG13 VAL A 23 -2.975 0.955 -2.480 1.00 0.17 H new ATOM 0 HG21 VAL A 23 -1.830 3.121 -0.722 1.00 0.14 H new ATOM 0 HG22 VAL A 23 -1.782 1.391 -0.308 1.00 0.14 H new ATOM 0 HG23 VAL A 23 -0.278 2.342 -0.334 1.00 0.14 H new ATOM 353 N VAL A 24 -1.486 -0.545 -4.090 1.00 0.12 N ATOM 354 CA VAL A 24 -2.422 -1.496 -4.611 1.00 0.13 C ATOM 355 C VAL A 24 -1.885 -2.916 -4.608 1.00 0.15 C ATOM 356 O VAL A 24 -2.578 -3.817 -4.156 1.00 0.19 O ATOM 357 CB VAL A 24 -2.888 -1.077 -6.004 1.00 0.17 C ATOM 358 CG1 VAL A 24 -3.547 -2.237 -6.725 1.00 0.21 C ATOM 359 CG2 VAL A 24 -3.849 0.091 -5.889 1.00 0.20 C ATOM 0 H VAL A 24 -1.149 0.139 -4.768 1.00 0.12 H new ATOM 0 HA VAL A 24 -3.282 -1.499 -3.942 1.00 0.13 H new ATOM 0 HB VAL A 24 -2.020 -0.771 -6.587 1.00 0.17 H new ATOM 0 HG11 VAL A 24 -3.870 -1.914 -7.715 1.00 0.21 H new ATOM 0 HG12 VAL A 24 -2.834 -3.055 -6.825 1.00 0.21 H new ATOM 0 HG13 VAL A 24 -4.411 -2.577 -6.154 1.00 0.21 H new ATOM 0 HG21 VAL A 24 -4.181 0.389 -6.884 1.00 0.20 H new ATOM 0 HG22 VAL A 24 -4.712 -0.205 -5.292 1.00 0.20 H new ATOM 0 HG23 VAL A 24 -3.346 0.930 -5.408 1.00 0.20 H new ATOM 369 N LYS A 25 -0.660 -3.123 -5.061 1.00 0.15 N ATOM 370 CA LYS A 25 -0.094 -4.462 -5.067 1.00 0.17 C ATOM 371 C LYS A 25 -0.058 -5.014 -3.657 1.00 0.17 C ATOM 372 O LYS A 25 -0.441 -6.162 -3.397 1.00 0.20 O ATOM 373 CB LYS A 25 1.322 -4.448 -5.627 1.00 0.22 C ATOM 374 CG LYS A 25 1.404 -4.105 -7.099 1.00 0.32 C ATOM 375 CD LYS A 25 2.846 -3.917 -7.517 1.00 1.06 C ATOM 376 CE LYS A 25 2.967 -3.654 -9.005 1.00 1.36 C ATOM 377 NZ LYS A 25 4.382 -3.551 -9.438 1.00 2.00 N ATOM 0 H LYS A 25 -0.046 -2.394 -5.424 1.00 0.15 H new ATOM 0 HA LYS A 25 -0.722 -5.091 -5.698 1.00 0.17 H new ATOM 0 HB2 LYS A 25 1.916 -3.728 -5.064 1.00 0.22 H new ATOM 0 HB3 LYS A 25 1.773 -5.427 -5.468 1.00 0.22 H new ATOM 0 HG2 LYS A 25 0.948 -4.899 -7.690 1.00 0.32 H new ATOM 0 HG3 LYS A 25 0.839 -3.195 -7.299 1.00 0.32 H new ATOM 0 HD2 LYS A 25 3.280 -3.084 -6.963 1.00 1.06 H new ATOM 0 HD3 LYS A 25 3.420 -4.806 -7.257 1.00 1.06 H new ATOM 0 HE2 LYS A 25 2.477 -4.457 -9.556 1.00 1.36 H new ATOM 0 HE3 LYS A 25 2.444 -2.731 -9.254 1.00 1.36 H new ATOM 0 HZ1 LYS A 25 4.420 -3.371 -10.462 1.00 2.00 H new ATOM 0 HZ2 LYS A 25 4.844 -2.769 -8.932 1.00 2.00 H new ATOM 0 HZ3 LYS A 25 4.876 -4.441 -9.225 1.00 2.00 H new ATOM 391 N ALA A 26 0.366 -4.171 -2.734 1.00 0.18 N ATOM 392 CA ALA A 26 0.652 -4.625 -1.401 1.00 0.21 C ATOM 393 C ALA A 26 -0.612 -4.737 -0.600 1.00 0.18 C ATOM 394 O ALA A 26 -0.814 -5.708 0.119 1.00 0.24 O ATOM 395 CB ALA A 26 1.650 -3.702 -0.733 1.00 0.26 C ATOM 0 H ALA A 26 0.517 -3.174 -2.889 1.00 0.18 H new ATOM 0 HA ALA A 26 1.098 -5.618 -1.456 1.00 0.21 H new ATOM 0 HB1 ALA A 26 1.857 -4.059 0.276 1.00 0.26 H new ATOM 0 HB2 ALA A 26 2.575 -3.688 -1.310 1.00 0.26 H new ATOM 0 HB3 ALA A 26 1.237 -2.694 -0.684 1.00 0.26 H new ATOM 401 N LEU A 27 -1.470 -3.756 -0.739 1.00 0.13 N ATOM 402 CA LEU A 27 -2.690 -3.715 0.006 1.00 0.14 C ATOM 403 C LEU A 27 -3.632 -4.767 -0.550 1.00 0.14 C ATOM 404 O LEU A 27 -4.484 -5.269 0.143 1.00 0.19 O ATOM 405 CB LEU A 27 -3.294 -2.315 -0.058 1.00 0.17 C ATOM 406 CG LEU A 27 -2.568 -1.199 0.693 1.00 0.19 C ATOM 407 CD1 LEU A 27 -2.992 -1.152 2.122 1.00 0.75 C ATOM 408 CD2 LEU A 27 -1.098 -1.377 0.638 1.00 0.70 C ATOM 0 H LEU A 27 -1.336 -2.968 -1.373 1.00 0.13 H new ATOM 0 HA LEU A 27 -2.505 -3.936 1.057 1.00 0.14 H new ATOM 0 HB2 LEU A 27 -3.362 -2.026 -1.107 1.00 0.17 H new ATOM 0 HB3 LEU A 27 -4.313 -2.370 0.325 1.00 0.17 H new ATOM 0 HG LEU A 27 -2.834 -0.263 0.202 1.00 0.19 H new ATOM 0 HD11 LEU A 27 -2.460 -0.349 2.633 1.00 0.75 H new ATOM 0 HD12 LEU A 27 -4.065 -0.969 2.177 1.00 0.75 H new ATOM 0 HD13 LEU A 27 -2.761 -2.103 2.602 1.00 0.75 H new ATOM 0 HD21 LEU A 27 -0.613 -0.566 1.182 1.00 0.70 H new ATOM 0 HD22 LEU A 27 -0.830 -2.331 1.093 1.00 0.70 H new ATOM 0 HD23 LEU A 27 -0.769 -1.365 -0.401 1.00 0.70 H new ATOM 420 N LYS A 28 -3.493 -5.079 -1.829 1.00 0.13 N ATOM 421 CA LYS A 28 -4.202 -6.213 -2.401 1.00 0.20 C ATOM 422 C LYS A 28 -3.884 -7.497 -1.654 1.00 0.27 C ATOM 423 O LYS A 28 -4.798 -8.208 -1.231 1.00 0.38 O ATOM 424 CB LYS A 28 -3.877 -6.391 -3.872 1.00 0.25 C ATOM 425 CG LYS A 28 -4.951 -5.834 -4.774 1.00 0.34 C ATOM 426 CD LYS A 28 -4.444 -5.684 -6.182 1.00 1.34 C ATOM 427 CE LYS A 28 -5.530 -5.161 -7.109 1.00 1.74 C ATOM 428 NZ LYS A 28 -6.730 -6.040 -7.113 1.00 2.53 N ATOM 0 H LYS A 28 -2.902 -4.569 -2.485 1.00 0.13 H new ATOM 0 HA LYS A 28 -5.266 -5.999 -2.302 1.00 0.20 H new ATOM 0 HB2 LYS A 28 -2.930 -5.899 -4.093 1.00 0.25 H new ATOM 0 HB3 LYS A 28 -3.742 -7.451 -4.085 1.00 0.25 H new ATOM 0 HG2 LYS A 28 -5.818 -6.494 -4.764 1.00 0.34 H new ATOM 0 HG3 LYS A 28 -5.282 -4.866 -4.397 1.00 0.34 H new ATOM 0 HD2 LYS A 28 -3.594 -5.002 -6.194 1.00 1.34 H new ATOM 0 HD3 LYS A 28 -4.085 -6.647 -6.546 1.00 1.34 H new ATOM 0 HE2 LYS A 28 -5.818 -4.156 -6.800 1.00 1.74 H new ATOM 0 HE3 LYS A 28 -5.135 -5.082 -8.122 1.00 1.74 H new ATOM 0 HZ1 LYS A 28 -7.315 -5.825 -7.946 1.00 2.53 H new ATOM 0 HZ2 LYS A 28 -6.431 -7.035 -7.148 1.00 2.53 H new ATOM 0 HZ3 LYS A 28 -7.284 -5.875 -6.249 1.00 2.53 H new ATOM 442 N GLN A 29 -2.601 -7.802 -1.468 1.00 0.30 N ATOM 443 CA GLN A 29 -2.241 -9.057 -0.858 1.00 0.48 C ATOM 444 C GLN A 29 -2.448 -9.034 0.650 1.00 0.37 C ATOM 445 O GLN A 29 -2.750 -10.054 1.266 1.00 0.49 O ATOM 446 CB GLN A 29 -0.816 -9.380 -1.233 1.00 0.75 C ATOM 447 CG GLN A 29 0.220 -8.370 -0.817 1.00 0.84 C ATOM 448 CD GLN A 29 1.454 -8.469 -1.684 1.00 0.77 C ATOM 449 OE1 GLN A 29 1.813 -9.546 -2.159 1.00 1.50 O ATOM 450 NE2 GLN A 29 2.105 -7.350 -1.916 1.00 0.55 N ATOM 0 H GLN A 29 -1.816 -7.204 -1.728 1.00 0.30 H new ATOM 0 HA GLN A 29 -2.896 -9.844 -1.231 1.00 0.48 H new ATOM 0 HB2 GLN A 29 -0.554 -10.342 -0.793 1.00 0.75 H new ATOM 0 HB3 GLN A 29 -0.764 -9.500 -2.315 1.00 0.75 H new ATOM 0 HG2 GLN A 29 -0.198 -7.366 -0.887 1.00 0.84 H new ATOM 0 HG3 GLN A 29 0.491 -8.531 0.227 1.00 0.84 H new ATOM 0 HE21 GLN A 29 1.778 -6.475 -1.505 1.00 0.55 H new ATOM 0 HE22 GLN A 29 2.937 -7.357 -2.507 1.00 0.55 H new ATOM 459 N THR A 30 -2.293 -7.866 1.228 1.00 0.26 N ATOM 460 CA THR A 30 -2.509 -7.669 2.653 1.00 0.27 C ATOM 461 C THR A 30 -3.968 -7.380 2.996 1.00 0.23 C ATOM 462 O THR A 30 -4.365 -7.401 4.161 1.00 0.31 O ATOM 463 CB THR A 30 -1.668 -6.498 3.152 1.00 0.28 C ATOM 464 OG1 THR A 30 -1.962 -5.326 2.390 1.00 0.27 O ATOM 465 CG2 THR A 30 -0.189 -6.824 3.061 1.00 0.33 C ATOM 0 H THR A 30 -2.014 -7.022 0.729 1.00 0.26 H new ATOM 0 HA THR A 30 -2.218 -8.601 3.138 1.00 0.27 H new ATOM 0 HB THR A 30 -1.915 -6.314 4.198 1.00 0.28 H new ATOM 0 HG1 THR A 30 -1.318 -5.243 1.656 1.00 0.27 H new ATOM 0 HG21 THR A 30 0.393 -5.976 3.422 1.00 0.33 H new ATOM 0 HG22 THR A 30 0.029 -7.700 3.672 1.00 0.33 H new ATOM 0 HG23 THR A 30 0.075 -7.031 2.024 1.00 0.33 H new ATOM 473 N ASN A 31 -4.746 -7.105 1.964 1.00 0.19 N ATOM 474 CA ASN A 31 -6.136 -6.678 2.098 1.00 0.19 C ATOM 475 C ASN A 31 -6.249 -5.322 2.791 1.00 0.20 C ATOM 476 O ASN A 31 -6.941 -5.181 3.797 1.00 0.28 O ATOM 477 CB ASN A 31 -6.997 -7.722 2.823 1.00 0.26 C ATOM 478 CG ASN A 31 -7.339 -8.911 1.946 1.00 0.68 C ATOM 479 OD1 ASN A 31 -8.340 -8.896 1.229 1.00 1.38 O ATOM 480 ND2 ASN A 31 -6.522 -9.951 2.004 1.00 1.15 N ATOM 0 H ASN A 31 -4.431 -7.171 0.996 1.00 0.19 H new ATOM 0 HA ASN A 31 -6.521 -6.575 1.084 1.00 0.19 H new ATOM 0 HB2 ASN A 31 -6.468 -8.070 3.710 1.00 0.26 H new ATOM 0 HB3 ASN A 31 -7.919 -7.252 3.166 1.00 0.26 H new ATOM 0 HD21 ASN A 31 -6.711 -10.780 1.441 1.00 1.15 H new ATOM 0 HD22 ASN A 31 -5.703 -9.923 2.611 1.00 1.15 H new ATOM 487 N GLY A 32 -5.569 -4.320 2.239 1.00 0.17 N ATOM 488 CA GLY A 32 -5.804 -2.959 2.632 1.00 0.21 C ATOM 489 C GLY A 32 -5.158 -2.504 3.941 1.00 0.21 C ATOM 490 O GLY A 32 -5.371 -1.358 4.337 1.00 0.33 O ATOM 0 H GLY A 32 -4.855 -4.438 1.521 1.00 0.17 H new ATOM 0 HA2 GLY A 32 -5.450 -2.308 1.833 1.00 0.21 H new ATOM 0 HA3 GLY A 32 -6.881 -2.809 2.713 1.00 0.21 H new ATOM 494 N ASN A 33 -4.389 -3.346 4.641 1.00 0.19 N ATOM 495 CA ASN A 33 -3.696 -2.867 5.824 1.00 0.23 C ATOM 496 C ASN A 33 -2.266 -2.411 5.493 1.00 0.21 C ATOM 497 O ASN A 33 -1.458 -3.142 4.921 1.00 0.30 O ATOM 498 CB ASN A 33 -3.782 -3.891 6.965 1.00 0.28 C ATOM 499 CG ASN A 33 -2.776 -5.028 6.942 1.00 0.33 C ATOM 500 OD1 ASN A 33 -2.387 -5.536 7.991 1.00 0.63 O ATOM 501 ND2 ASN A 33 -2.351 -5.428 5.773 1.00 0.38 N ATOM 0 H ASN A 33 -4.238 -4.329 4.413 1.00 0.19 H new ATOM 0 HA ASN A 33 -4.203 -1.974 6.190 1.00 0.23 H new ATOM 0 HB2 ASN A 33 -3.670 -3.358 7.909 1.00 0.28 H new ATOM 0 HB3 ASN A 33 -4.783 -4.323 6.959 1.00 0.28 H new ATOM 0 HD21 ASN A 33 -1.673 -6.187 5.709 1.00 0.38 H new ATOM 0 HD22 ASN A 33 -2.698 -4.981 4.924 1.00 0.38 H new ATOM 508 N ALA A 34 -1.999 -1.150 5.826 1.00 0.20 N ATOM 509 CA ALA A 34 -0.844 -0.417 5.306 1.00 0.25 C ATOM 510 C ALA A 34 0.508 -0.935 5.760 1.00 0.23 C ATOM 511 O ALA A 34 1.358 -1.228 4.920 1.00 0.35 O ATOM 512 CB ALA A 34 -0.970 1.058 5.643 1.00 0.38 C ATOM 0 H ALA A 34 -2.578 -0.605 6.465 1.00 0.20 H new ATOM 0 HA ALA A 34 -0.867 -0.576 4.228 1.00 0.25 H new ATOM 0 HB1 ALA A 34 -0.106 1.596 5.252 1.00 0.38 H new ATOM 0 HB2 ALA A 34 -1.879 1.457 5.194 1.00 0.38 H new ATOM 0 HB3 ALA A 34 -1.015 1.181 6.725 1.00 0.38 H new ATOM 518 N GLU A 35 0.729 -1.023 7.063 1.00 0.24 N ATOM 519 CA GLU A 35 2.014 -1.316 7.598 1.00 0.26 C ATOM 520 C GLU A 35 2.599 -2.595 7.059 1.00 0.20 C ATOM 521 O GLU A 35 3.769 -2.676 6.668 1.00 0.19 O ATOM 522 CB GLU A 35 1.909 -1.354 9.097 1.00 0.39 C ATOM 523 CG GLU A 35 2.056 -0.005 9.715 1.00 0.69 C ATOM 524 CD GLU A 35 3.478 0.511 9.683 1.00 1.48 C ATOM 525 OE1 GLU A 35 4.270 0.156 10.580 1.00 2.04 O ATOM 526 OE2 GLU A 35 3.816 1.269 8.752 1.00 1.82 O ATOM 0 H GLU A 35 0.005 -0.889 7.769 1.00 0.24 H new ATOM 0 HA GLU A 35 2.702 -0.529 7.288 1.00 0.26 H new ATOM 0 HB2 GLU A 35 0.945 -1.776 9.380 1.00 0.39 H new ATOM 0 HB3 GLU A 35 2.677 -2.018 9.495 1.00 0.39 H new ATOM 0 HG2 GLU A 35 1.408 0.700 9.193 1.00 0.69 H new ATOM 0 HG3 GLU A 35 1.714 -0.047 10.749 1.00 0.69 H new ATOM 533 N PHE A 36 1.752 -3.570 7.011 1.00 0.19 N ATOM 534 CA PHE A 36 2.103 -4.875 6.575 1.00 0.21 C ATOM 535 C PHE A 36 2.361 -4.878 5.090 1.00 0.21 C ATOM 536 O PHE A 36 3.256 -5.560 4.600 1.00 0.30 O ATOM 537 CB PHE A 36 0.951 -5.790 6.918 1.00 0.26 C ATOM 538 CG PHE A 36 0.931 -6.184 8.355 1.00 0.35 C ATOM 539 CD1 PHE A 36 1.085 -5.221 9.323 1.00 0.39 C ATOM 540 CD2 PHE A 36 0.770 -7.504 8.746 1.00 0.45 C ATOM 541 CE1 PHE A 36 1.085 -5.534 10.634 1.00 0.50 C ATOM 542 CE2 PHE A 36 0.766 -7.837 10.088 1.00 0.56 C ATOM 543 CZ PHE A 36 0.924 -6.844 11.038 1.00 0.57 C ATOM 0 H PHE A 36 0.773 -3.475 7.281 1.00 0.19 H new ATOM 0 HA PHE A 36 3.015 -5.214 7.066 1.00 0.21 H new ATOM 0 HB2 PHE A 36 0.013 -5.294 6.670 1.00 0.26 H new ATOM 0 HB3 PHE A 36 1.010 -6.687 6.301 1.00 0.26 H new ATOM 0 HD1 PHE A 36 1.209 -4.190 9.027 1.00 0.39 H new ATOM 0 HD2 PHE A 36 0.647 -8.275 8.000 1.00 0.45 H new ATOM 0 HE1 PHE A 36 1.212 -4.756 11.372 1.00 0.50 H new ATOM 0 HE2 PHE A 36 0.640 -8.866 10.392 1.00 0.56 H new ATOM 0 HZ PHE A 36 0.921 -7.092 12.089 1.00 0.57 H new ATOM 553 N ALA A 37 1.580 -4.084 4.386 1.00 0.27 N ATOM 554 CA ALA A 37 1.660 -4.026 2.956 1.00 0.40 C ATOM 555 C ALA A 37 2.954 -3.387 2.513 1.00 0.29 C ATOM 556 O ALA A 37 3.580 -3.845 1.580 1.00 0.28 O ATOM 557 CB ALA A 37 0.489 -3.257 2.433 1.00 0.64 C ATOM 0 H ALA A 37 0.878 -3.467 4.794 1.00 0.27 H new ATOM 0 HA ALA A 37 1.639 -5.040 2.556 1.00 0.40 H new ATOM 0 HB1 ALA A 37 0.542 -3.208 1.345 1.00 0.64 H new ATOM 0 HB2 ALA A 37 -0.435 -3.754 2.729 1.00 0.64 H new ATOM 0 HB3 ALA A 37 0.505 -2.247 2.843 1.00 0.64 H new ATOM 563 N ALA A 38 3.335 -2.321 3.184 1.00 0.29 N ATOM 564 CA ALA A 38 4.581 -1.639 2.903 1.00 0.29 C ATOM 565 C ALA A 38 5.743 -2.578 3.084 1.00 0.19 C ATOM 566 O ALA A 38 6.616 -2.668 2.236 1.00 0.19 O ATOM 567 CB ALA A 38 4.757 -0.445 3.813 1.00 0.40 C ATOM 0 H ALA A 38 2.791 -1.903 3.939 1.00 0.29 H new ATOM 0 HA ALA A 38 4.549 -1.295 1.869 1.00 0.29 H new ATOM 0 HB1 ALA A 38 5.700 0.052 3.584 1.00 0.40 H new ATOM 0 HB2 ALA A 38 3.933 0.253 3.661 1.00 0.40 H new ATOM 0 HB3 ALA A 38 4.765 -0.777 4.851 1.00 0.40 H new ATOM 573 N SER A 39 5.699 -3.340 4.156 1.00 0.17 N ATOM 574 CA SER A 39 6.813 -4.175 4.537 1.00 0.25 C ATOM 575 C SER A 39 6.873 -5.343 3.582 1.00 0.29 C ATOM 576 O SER A 39 7.919 -5.952 3.356 1.00 0.38 O ATOM 577 CB SER A 39 6.634 -4.652 5.977 1.00 0.34 C ATOM 578 OG SER A 39 6.507 -3.551 6.866 1.00 0.38 O ATOM 0 H SER A 39 4.896 -3.397 4.782 1.00 0.17 H new ATOM 0 HA SER A 39 7.748 -3.617 4.486 1.00 0.25 H new ATOM 0 HB2 SER A 39 5.749 -5.284 6.047 1.00 0.34 H new ATOM 0 HB3 SER A 39 7.487 -5.264 6.270 1.00 0.34 H new ATOM 0 HG SER A 39 5.588 -3.211 6.837 1.00 0.38 H new ATOM 584 N LEU A 40 5.725 -5.621 3.002 1.00 0.29 N ATOM 585 CA LEU A 40 5.589 -6.655 2.044 1.00 0.39 C ATOM 586 C LEU A 40 6.013 -6.131 0.693 1.00 0.40 C ATOM 587 O LEU A 40 6.769 -6.789 -0.008 1.00 0.56 O ATOM 588 CB LEU A 40 4.143 -7.100 2.052 1.00 0.45 C ATOM 589 CG LEU A 40 3.891 -8.544 1.616 1.00 0.48 C ATOM 590 CD1 LEU A 40 2.429 -8.896 1.798 1.00 0.84 C ATOM 591 CD2 LEU A 40 4.327 -8.767 0.182 1.00 1.12 C ATOM 0 H LEU A 40 4.859 -5.119 3.197 1.00 0.29 H new ATOM 0 HA LEU A 40 6.222 -7.511 2.277 1.00 0.39 H new ATOM 0 HB2 LEU A 40 3.748 -6.970 3.059 1.00 0.45 H new ATOM 0 HB3 LEU A 40 3.575 -6.438 1.398 1.00 0.45 H new ATOM 0 HG LEU A 40 4.489 -9.202 2.247 1.00 0.48 H new ATOM 0 HD11 LEU A 40 2.261 -9.926 1.484 1.00 0.84 H new ATOM 0 HD12 LEU A 40 2.157 -8.787 2.848 1.00 0.84 H new ATOM 0 HD13 LEU A 40 1.816 -8.228 1.193 1.00 0.84 H new ATOM 0 HD21 LEU A 40 4.136 -9.802 -0.100 1.00 1.12 H new ATOM 0 HD22 LEU A 40 3.767 -8.102 -0.476 1.00 1.12 H new ATOM 0 HD23 LEU A 40 5.392 -8.557 0.089 1.00 1.12 H new ATOM 603 N LEU A 41 5.585 -4.914 0.352 1.00 0.29 N ATOM 604 CA LEU A 41 5.897 -4.352 -0.930 1.00 0.30 C ATOM 605 C LEU A 41 7.399 -4.137 -0.998 1.00 0.28 C ATOM 606 O LEU A 41 8.005 -4.157 -2.068 1.00 0.34 O ATOM 607 CB LEU A 41 5.042 -3.113 -1.205 1.00 0.31 C ATOM 608 CG LEU A 41 5.410 -1.838 -0.483 1.00 0.26 C ATOM 609 CD1 LEU A 41 6.667 -1.274 -1.064 1.00 0.65 C ATOM 610 CD2 LEU A 41 4.269 -0.854 -0.568 1.00 0.43 C ATOM 0 H LEU A 41 5.024 -4.313 0.955 1.00 0.29 H new ATOM 0 HA LEU A 41 5.639 -5.031 -1.743 1.00 0.30 H new ATOM 0 HB2 LEU A 41 5.073 -2.914 -2.276 1.00 0.31 H new ATOM 0 HB3 LEU A 41 4.009 -3.355 -0.955 1.00 0.31 H new ATOM 0 HG LEU A 41 5.592 -2.050 0.571 1.00 0.26 H new ATOM 0 HD11 LEU A 41 6.929 -0.354 -0.541 1.00 0.65 H new ATOM 0 HD12 LEU A 41 7.475 -1.997 -0.954 1.00 0.65 H new ATOM 0 HD13 LEU A 41 6.514 -1.059 -2.122 1.00 0.65 H new ATOM 0 HD21 LEU A 41 4.540 0.063 -0.046 1.00 0.43 H new ATOM 0 HD22 LEU A 41 4.061 -0.628 -1.614 1.00 0.43 H new ATOM 0 HD23 LEU A 41 3.381 -1.286 -0.106 1.00 0.43 H new ATOM 622 N PHE A 42 7.973 -3.935 0.190 1.00 0.25 N ATOM 623 CA PHE A 42 9.399 -3.769 0.380 1.00 0.27 C ATOM 624 C PHE A 42 10.191 -4.912 -0.247 1.00 0.34 C ATOM 625 O PHE A 42 11.416 -4.844 -0.344 1.00 0.41 O ATOM 626 CB PHE A 42 9.718 -3.702 1.860 1.00 0.22 C ATOM 627 CG PHE A 42 10.090 -2.342 2.253 1.00 0.20 C ATOM 628 CD1 PHE A 42 9.100 -1.430 2.303 1.00 0.20 C ATOM 629 CD2 PHE A 42 11.390 -1.962 2.528 1.00 0.25 C ATOM 630 CE1 PHE A 42 9.348 -0.140 2.621 1.00 0.28 C ATOM 631 CE2 PHE A 42 11.667 -0.651 2.862 1.00 0.31 C ATOM 632 CZ PHE A 42 10.636 0.269 2.907 1.00 0.32 C ATOM 0 H PHE A 42 7.441 -3.883 1.059 1.00 0.25 H new ATOM 0 HA PHE A 42 9.688 -2.840 -0.112 1.00 0.27 H new ATOM 0 HB2 PHE A 42 8.853 -4.028 2.438 1.00 0.22 H new ATOM 0 HB3 PHE A 42 10.533 -4.388 2.092 1.00 0.22 H new ATOM 0 HD1 PHE A 42 8.087 -1.736 2.085 1.00 0.20 H new ATOM 0 HD2 PHE A 42 12.188 -2.689 2.482 1.00 0.25 H new ATOM 0 HE1 PHE A 42 8.537 0.573 2.652 1.00 0.28 H new ATOM 0 HE2 PHE A 42 12.679 -0.347 3.086 1.00 0.31 H new ATOM 0 HZ PHE A 42 10.836 1.299 3.164 1.00 0.32 H new